/15H2O/15-agua/water CONF142

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF142_orca
O	-0.612090	-3.798400	1.349253
H	-1.758603	2.389979	0.415081
H	-0.117490	2.533183	-2.429890
O	0.130864	-0.000991	1.655459
H	-0.662824	-0.451632	1.281140
O	-0.509255	2.624301	1.709864
H	-0.271420	1.671229	1.798778
H	0.745765	0.089131	0.886291
H	-0.795580	2.911771	2.582370
O	-2.296812	2.120440	-0.353986
H	-1.679318	1.580415	-0.886611
O	0.013961	3.497070	-2.443770
H	-0.841786	3.844422	-2.173379
O	2.798005	-2.345144	-0.080023
H	2.089821	-2.852135	-0.520073
H	2.542361	-2.371612	0.856327
O	-4.051370	0.343012	0.642730
H	-4.605792	0.079984	-0.098478
H	-3.456534	1.039541	0.272282
O	3.420135	2.242519	0.000852
H	3.875898	2.408191	-0.830323
H	2.682902	2.901743	0.015541
O	-1.981058	-1.403104	0.640936
H	-2.792043	-0.845819	0.688102
H	-1.801175	-1.515842	-0.312909
O	1.785302	0.162846	-0.458258
H	2.232407	-0.711165	-0.393859
H	2.458345	0.866261	-0.295786
O	-0.416001	0.758953	-1.938347
H	0.388584	0.547462	-1.418680
H	-0.791584	-0.108348	-2.169545
O	0.519268	-3.647896	-1.095942
H	0.101745	-3.790510	-0.209313
H	0.580838	-4.520526	-1.498045
O	1.439356	-2.286784	2.478795
H	0.990308	-1.429917	2.313193
H	1.688895	-2.278376	3.408047
O	-1.320755	-1.892211	-2.046777
H	-2.033148	-2.368975	-2.483623
H	-0.643971	-2.567490	-1.817388
O	1.321253	3.921625	0.017068
H	0.706359	3.511613	0.652782
H	0.111356	-3.374486	1.850724
H	0.901026	3.782380	-0.854461
H	-1.249117	-3.075617	1.217146

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.972456
O1	H43	0.977011
H2	O10	0.976619
H3	O12	0.972908
O4	H8	0.988860
O4	H5	0.986475
O6	H7	0.986315
O6	H9	0.962231
O10	H11	0.978067
O12	H13	0.962324
O14	H16	0.970982
O14	H15	0.975812
O17	H19	0.988036
O17	H18	0.962266
O20	H22	0.989093
O20	H21	0.962299
O23	H24	0.985133
O23	H25	0.977184
O26	H28	0.987004
O26	H27	0.983842
O29	H31	0.972999
O29	H30	0.980887
O32	H34	0.962788
O32	H33	0.990341
O35	H37	0.962211
O35	H36	0.981473
O38	H40	0.983187
O38	H39	0.962103
O41	H42	0.974852
O41	H44	0.977519

Solvation input


CPCM Dielectric	-0.09801124Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34488946	Eh
Nuclear Repulsion	1454.24307984	Eh
Electronic Energy	-2598.58796931	Eh
One Electron Energy	-4478.10944702	Eh
Two Electron Energy	1879.52147771	Eh
Potential Energy	-2281.41714644	Eh
Kinetic Energy	1137.07225698	Eh
Virial Ratio	2.00639593

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56932	0.01557	-1.55375
y	-2.24539	-0.43103	-2.67642
z	-0.25825	-0.03481	-0.29306
μ [Debye]			7.90138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34488946	Eh
Dispersion correction	-0.02075057	Eh
Final Single Point Energy	-1144.21738949	Eh
CPCM Dielectric	-0.09801124	Eh
Nuclear Repulsion	1454.24307984	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF142_orca
O	-0.611728	-3.798012	1.347996
H	-1.758444	2.389980	0.415074
H	-0.119292	2.531918	-2.426226
O	0.130530	-0.001208	1.656186
H	-0.662420	-0.451480	1.279825
O	-0.508993	2.623889	1.709577
H	-0.272673	1.670559	1.799537
H	0.747195	0.089048	0.888422
H	-0.793378	2.913143	2.582074
O	-2.296738	2.120728	-0.354072
H	-1.679660	1.579801	-0.886271
O	0.014609	3.495292	-2.443097
H	-0.841846	3.845890	-2.178241
O	2.797577	-2.344392	-0.079778
H	2.089894	-2.851129	-0.520983
H	2.541566	-2.372699	0.856409
O	-4.050676	0.343164	0.642788
H	-4.605540	0.079900	-0.097781
H	-3.456528	1.040061	0.271647
O	3.419854	2.243309	0.001470
H	3.876644	2.406462	-0.829594
H	2.682207	2.902099	0.012861
O	-1.980739	-1.402975	0.640946
H	-2.792371	-0.846554	0.687896
H	-1.800849	-1.515929	-0.312876
O	1.784987	0.163248	-0.456999
H	2.232563	-0.710654	-0.394079
H	2.458199	0.867014	-0.296436
O	-0.416384	0.758359	-1.936930
H	0.388510	0.546822	-1.417728
H	-0.790573	-0.108951	-2.170393
O	0.519625	-3.647459	-1.096429
H	0.102639	-3.790779	-0.209665
H	0.581432	-4.519817	-1.499071
O	1.438676	-2.286890	2.478363
H	0.990953	-1.429057	2.314163
H	1.687944	-2.280592	3.407549
O	-1.320623	-1.891965	-2.046656
H	-2.033368	-2.368039	-2.483654
H	-0.644448	-2.567873	-1.817247
O	1.320871	3.922199	0.016977
H	0.705891	3.512447	0.652801
H	0.110674	-3.374850	1.851687
H	0.900700	3.782583	-0.854439
H	-1.249450	-3.075519	1.217711

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.972450
O1	H43	0.977054
H2	O10	0.976649
H3	O12	0.972781
O4	H8	0.988880
O4	H5	0.986490
O6	H7	0.986295
O6	H9	0.962182
O10	H11	0.978071
O12	H13	0.962592
O14	H16	0.970973
O14	H15	0.975838
O17	H19	0.988141
O17	H18	0.962094
O20	H22	0.989069
O20	H21	0.962260
O23	H24	0.985168
O23	H25	0.977188
O26	H28	0.987057
O26	H27	0.983864
O29	H31	0.973010
O29	H30	0.980904
O32	H34	0.962782
O32	H33	0.990337
O35	H37	0.962061
O35	H36	0.981476
O38	H40	0.983205
O38	H39	0.962091
O41	H42	0.974869
O41	H44	0.977447

Solvation input


CPCM Dielectric	-0.09792941Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34493928	Eh
Nuclear Repulsion	1454.38640935	Eh
Electronic Energy	-2598.73134864	Eh
One Electron Energy	-4478.41474318	Eh
Two Electron Energy	1879.68339455	Eh
Potential Energy	-2281.41932983	Eh
Kinetic Energy	1137.07439054	Eh
Virial Ratio	2.00639408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56944	0.01578	-1.55366
y	-2.24801	-0.43197	-2.67998
z	-0.26445	-0.03514	-0.29959
μ [Debye]			7.91062

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34493928	Eh
Dispersion correction	-0.02075238	Eh
Final Single Point Energy	-1144.21740117	Eh
CPCM Dielectric	-0.09792941	Eh
Nuclear Repulsion	1454.38640935	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF142_orca
O	-0.611728	-3.798012	1.347996
H	-1.758444	2.389980	0.415074
H	-0.119292	2.531918	-2.426226
O	0.130530	-0.001208	1.656186
H	-0.662420	-0.451480	1.279825
O	-0.508993	2.623889	1.709577
H	-0.272673	1.670559	1.799537
H	0.747195	0.089048	0.888422
H	-0.793378	2.913143	2.582074
O	-2.296738	2.120728	-0.354072
H	-1.679660	1.579801	-0.886271
O	0.014609	3.495292	-2.443097
H	-0.841846	3.845890	-2.178241
O	2.797577	-2.344392	-0.079778
H	2.089894	-2.851129	-0.520983
H	2.541566	-2.372699	0.856409
O	-4.050676	0.343164	0.642788
H	-4.605540	0.079900	-0.097781
H	-3.456528	1.040061	0.271647
O	3.419854	2.243309	0.001470
H	3.876644	2.406462	-0.829594
H	2.682207	2.902099	0.012861
O	-1.980739	-1.402975	0.640946
H	-2.792371	-0.846554	0.687896
H	-1.800849	-1.515929	-0.312876
O	1.784987	0.163248	-0.456999
H	2.232563	-0.710654	-0.394079
H	2.458199	0.867014	-0.296436
O	-0.416384	0.758359	-1.936930
H	0.388510	0.546822	-1.417728
H	-0.790573	-0.108951	-2.170393
O	0.519625	-3.647459	-1.096429
H	0.102639	-3.790779	-0.209665
H	0.581432	-4.519817	-1.499071
O	1.438676	-2.286890	2.478363
H	0.990953	-1.429057	2.314163
H	1.687944	-2.280592	3.407549
O	-1.320623	-1.891965	-2.046656
H	-2.033368	-2.368039	-2.483654
H	-0.644448	-2.567873	-1.817247
O	1.320871	3.922199	0.016977
H	0.705891	3.512447	0.652801
H	0.110674	-3.374850	1.851687
H	0.900700	3.782583	-0.854439
H	-1.249450	-3.075519	1.217711

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.972450
O1	H43	0.977054
H2	O10	0.976649
H3	O12	0.972781
O4	H8	0.988880
O4	H5	0.986490
O6	H7	0.986295
O6	H9	0.962182
O10	H11	0.978071
O12	H13	0.962592
O14	H16	0.970973
O14	H15	0.975838
O17	H19	0.988141
O17	H18	0.962094
O20	H22	0.989069
O20	H21	0.962260
O23	H24	0.985168
O23	H25	0.977188
O26	H28	0.987057
O26	H27	0.983864
O29	H31	0.973010
O29	H30	0.980904
O32	H34	0.962782
O32	H33	0.990337
O35	H37	0.962061
O35	H36	0.981476
O38	H40	0.983205
O38	H39	0.962091
O41	H42	0.974869
O41	H44	0.977447

Solvation input


CPCM Dielectric	-0.09793702Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34492766	Eh
Nuclear Repulsion	1454.38640935	Eh
Electronic Energy	-2598.73133701	Eh
One Electron Energy	-4478.41393945	Eh
Two Electron Energy	1879.68260244	Eh
Potential Energy	-2281.41887338	Eh
Kinetic Energy	1137.07394572	Eh
Virial Ratio	2.00639447

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.56944	0.01589	-1.55355
y	-2.24801	-0.43215	-2.68016
z	-0.26445	-0.03498	-0.29942
μ [Debye]			7.91085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34492766	Eh
Dispersion correction	-0.02075238	Eh
Final Single Point Energy	-1144.21738954	Eh
CPCM Dielectric	-0.09793702	Eh
Nuclear Repulsion	1454.38640935	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF142_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496733
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results